1-methylsulfonyl-4-(oxan-4-yl)-N-[2-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl)ethyl]-1,4-diazepane-6-carboxamide

C33H53N5O6S — CID 133071836

About 1-methylsulfonyl-4-(oxan-4-yl)-N-[2-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl)ethyl]-1,4-diazepane-6-carboxamide

1-methylsulfonyl-4-(oxan-4-yl)-N-[2-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl)ethyl]-1,4-diazepane-6-carboxamide (PubChem CID 133071836) has the molecular formula C33H53N5O6S and a molecular weight of 647.88 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(oxan-4-yl)-N-[2-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl)ethyl]-1,4-diazepane-6-carboxamide.

Molecular Properties

• Compound Name: 1-methylsulfonyl-4-(oxan-4-yl)-N-[2-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl)ethyl]-1,4-diazepane-6-carboxamide
• PubChem CID: 133071836
• Molecular Formula: C33H53N5O6S
• Molecular Weight: 647.88 g/mol
• Exact Mass: 647.37
• IUPAC Name: 1-methylsulfonyl-4-(oxan-4-yl)-N-[2-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl)ethyl]-1,4-diazepane-6-carboxamide
• SMILES: CS(=O)(=O)N1CCN(C2CCOCC2)CC(C(=O)NCCN2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)C1
• InChI: InChI=1S/C33H53N5O6S/c1-45(41,42)38-21-20-37(29-10-22-43-23-11-29)25-28(26-38)31(39)34-15-19-36-17-13-33(14-18-36)12-6-2-3-7-27-8-4-5-9-30(27)44-24-16-35-32(33)40/h4-5,8-9,28-29H,2-3,6-7,10-26H2,1H3,(H,34,39)(H,35,40)
• InChIKey: JUNQPHJYASNVNG-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.88
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(oxan-4-yl)-N-[2-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl)ethyl]-1,4-diazepane-6-carboxamide?

The IUPAC name of 1-methylsulfonyl-4-(oxan-4-yl)-N-[2-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl)ethyl]-1,4-diazepane-6-carboxamide (CID 133071836) is 1-methylsulfonyl-4-(oxan-4-yl)-N-[2-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl)ethyl]-1,4-diazepane-6-carboxamide.

What is the SMILES notation for 1-methylsulfonyl-4-(oxan-4-yl)-N-[2-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl)ethyl]-1,4-diazepane-6-carboxamide?

The canonical SMILES for 1-methylsulfonyl-4-(oxan-4-yl)-N-[2-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl)ethyl]-1,4-diazepane-6-carboxamide is CS(=O)(=O)N1CCN(C2CCOCC2)CC(C(=O)NCCN2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)C1.

What is the InChIKey of 1-methylsulfonyl-4-(oxan-4-yl)-N-[2-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl)ethyl]-1,4-diazepane-6-carboxamide?

The InChIKey is JUNQPHJYASNVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N5O6S/c1-45(41,42)38-21-20-37(29-10-22-43-23-11-29)25-28(26-38)31(39)34-15-19-36-17-13-33(14-18-36)12-6-2-3-7-27-8-4-5-9-30(27)44-24-16-35-32(33)40/h4-5,8-9,28-29H,2-3,6-7,10-26H2,1H3,(H,34,39)(H,35,40).

What are the key properties of 1-methylsulfonyl-4-(oxan-4-yl)-N-[2-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl)ethyl]-1,4-diazepane-6-carboxamide?

1-methylsulfonyl-4-(oxan-4-yl)-N-[2-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl)ethyl]-1,4-diazepane-6-carboxamide has a molecular weight of 647.88 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methylsulfonyl-4-(oxan-4-yl)-N-[2-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl)ethyl]-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 133071836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).